@MOLECULE 222653 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 0.6535 1.6475 -1.2931 S.3 1 noname -0.0967 2 C1 1.1483 0.7182 0.1481 C.2 1 noname 0.0178 3 C2 -0.9854 1.7384 -2.0349 C.3 1 noname -0.0134 4 C3 2.5596 0.8620 0.2422 C.2 1 noname 0.0601 5 C4 0.5053 -0.0474 1.2068 C.2 1 noname 0.0460 6 N1 3.2333 0.2690 1.2405 N.2 1 noname -0.2364 7 N2 3.3671 1.6201 -0.5513 N.3 1 noname -0.0865 8 N3 1.3431 -0.5705 2.1558 N.2 1 noname -0.2485 9 C5 -0.8986 -0.3559 1.4610 C.2 1 noname -0.0084 10 C6 2.6976 -0.4606 2.2272 C.2 1 noname 0.0662 11 C7 3.8413 1.0821 -1.8128 C.3 1 noname 0.0282 12 C8 3.7405 2.9137 -0.0272 C.3 1 noname 0.0282 13 C9 -1.3695 -1.1337 2.6080 C.2 1 noname 0.0029 14 C10 -1.8594 0.1442 0.5266 C.2 1 noname 0.0029 15 C11 3.5424 -1.0639 3.2137 C.2 1 noname -0.0182 16 C12 5.2365 1.6644 -2.1976 C.3 1 noname 0.0599 17 C13 5.2705 3.1493 -0.2329 C.3 1 noname 0.0599 18 C14 -2.7686 -1.3910 2.7819 C.2 1 noname 0.0063 19 C15 -3.2414 -0.1112 0.6994 C.2 1 noname 0.0063 20 C16 2.8922 -1.9256 4.1412 C.2 1 noname -0.0126 21 C17 4.9790 -0.8790 3.2548 C.2 1 noname -0.0126 22 O1 5.9213 2.0790 -0.9837 O.3 1 noname -0.3786 23 N4 -3.5866 -0.8561 1.8076 N.2 1 noname -0.2428 24 C18 3.6514 -2.5957 5.1207 C.2 1 noname -0.0220 25 C19 5.7549 -1.5424 4.2584 C.2 1 noname -0.0220 26 C20 5.0694 -2.3670 5.2123 C.2 1 noname -0.0041 27 N5 5.7498 -2.8985 6.2981 N.3 1 noname -0.1236 28 C21 5.2793 -2.8997 7.5968 C.2 1 noname 0.1203 29 O2 4.2459 -2.2291 7.8245 O.2 1 noname -0.2544 30 N6 5.8427 -3.5809 8.6514 N.3 1 noname -0.1231 31 C22 5.3602 -3.7577 9.9462 C.2 1 noname -0.0014 32 C23 6.2402 -4.3647 10.9065 C.2 1 noname -0.0005 33 C24 4.0189 -3.3778 10.3177 C.2 1 noname -0.0005 34 C25 5.7609 -4.5668 12.2379 C.2 1 noname 0.0047 35 C26 3.5667 -3.5819 11.6429 C.2 1 noname 0.0047 36 N7 4.4656 -4.1608 12.5133 N.2 1 noname -0.2542 37 H1 -1.7386 1.7801 -1.2481 H 1 noname 0.0347 38 H2 -1.0555 2.6336 -2.6528 H 1 noname 0.0347 39 H3 -1.1540 0.8563 -2.6528 H 1 noname 0.0347 40 H4 3.9673 0.0142 -1.6343 H 1 noname 0.0459 41 H5 3.1227 1.4294 -2.5552 H 1 noname 0.0459 42 H6 3.2025 3.6382 -0.6386 H 1 noname 0.0459 43 H7 3.5493 2.8561 1.0444 H 1 noname 0.0459 44 H8 -0.6679 -1.5272 3.3435 H 1 noname 0.0645 45 H9 -1.5325 0.7303 -0.3323 H 1 noname 0.0645 46 H10 5.8376 0.8562 -2.6144 H 1 noname 0.0580 47 H11 5.0761 2.5765 -2.7724 H 1 noname 0.0580 48 H12 5.3793 4.0335 -0.8610 H 1 noname 0.0580 49 H13 5.7369 3.1196 0.7518 H 1 noname 0.0580 50 H14 -3.1879 -1.9624 3.6101 H 1 noname 0.0839 51 H15 -4.0051 0.2494 0.0103 H 1 noname 0.0839 52 H16 1.8129 -2.0724 4.1012 H 1 noname 0.0630 53 H17 5.4781 -0.2383 2.5278 H 1 noname 0.0630 54 H18 3.1475 -3.2832 5.8000 H 1 noname 0.0639 55 H19 6.8377 -1.4230 4.2953 H 1 noname 0.0639 56 H20 6.6544 -3.3154 6.1307 H 1 noname 0.1385 57 H21 6.7336 -4.0105 8.4468 H 1 noname 0.1385 58 H22 7.2508 -4.6658 10.6305 H 1 noname 0.0655 59 H23 3.3406 -2.9323 9.5901 H 1 noname 0.0655 60 H24 6.3673 -5.0187 13.0228 H 1 noname 0.0839 61 H25 2.5677 -3.3046 11.9792 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1